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MMsINC code: MMs03471428

Type: Ionized
Formula: C₁₆H₂₄O₇-2

SMILES:

OC1CC(O)C(CCC(=O)[O-])C1CCC(=O)CCCCC(=O)[O-]

InChI:

InChI=1/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/p-2/t11-,12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3097 kcal/mol

Physical Properties
Molecular Weight: 328.361 g/mol	logS: -0.86742	SlogP: -1.466	Reactive groups: 1

Topological Properties
Globularity: 0.0528135	Sterimol/B1: 2.52551	Sterimol/B2: 3.27769	Sterimol/B3: 3.86874
Sterimol/B4: 8.6657	Sterimol/L: 18.304

Surface and Volume Properties
Accessible surface: 594.113	Positive charged surface: 365.746	Negative charged surface: 228.367	Volume: 309.75
Hydrophobic surface: 287.712	Hydrophilic surface: 306.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03471427
PUBCHEM-ZINC05975954